1-[3-bromo-4-(2-piperidin-1-ylethoxymethyl)phenyl]-N-methylmethanamine

C16H25BrN2O — CID 102773097

IUPAC1-[3-bromo-4-(2-piperidin-1-ylethoxymethyl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(COCCN2CCCCC2)c(Br)c1
InChIInChI=1S/C16H25BrN2O/c1-18-12-14-5-6-15(16(17)11-14)13-20-10-9-19-7-3-2-4-8-19/h5-6,11,18H,2-4,7-10,12-13H2,1H3
InChIKeyKZSOHOBMPDHTGL-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.17
Rot. Bonds7

About 1-[3-bromo-4-(2-piperidin-1-ylethoxymethyl)phenyl]-N-methylmethanamine

1-[3-bromo-4-(2-piperidin-1-ylethoxymethyl)phenyl]-N-methylmethanamine (PubChem CID 102773097) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is 1-[3-bromo-4-(2-piperidin-1-ylethoxymethyl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-(2-piperidin-1-ylethoxymethyl)phenyl]-N-methylmethanamine
PubChem CID102773097
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name1-[3-bromo-4-(2-piperidin-1-ylethoxymethyl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(COCCN2CCCCC2)c(Br)c1
InChIInChI=1S/C16H25BrN2O/c1-18-12-14-5-6-15(16(17)11-14)13-20-10-9-19-7-3-2-4-8-19/h5-6,11,18H,2-4,7-10,12-13H2,1H3
InChIKeyKZSOHOBMPDHTGL-UHFFFAOYSA-N
XLogP3.17
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-bromo-4-(propoxymethyl)phenyl]-N-methylmethanamine
CID 102772617
1-[3-bromo-4-(2-cyclobutylethoxymethyl)phenyl]-N-methylmethanamine
CID 106206004
N-methyl-1-[5-methyl-4-(2-piperidin-1-ylethoxymethyl)furan-2-yl]methanamine
CID 62460576
N-methyl-1-[5-methyl-4-(2-pyrrolidin-1-ylethoxymethyl)furan-2-yl]methanamine
CID 55076653
N-[[3-bromo-4-(propoxymethyl)phenyl]methyl]propan-2-amine
CID 102772620
1-[3-bromo-4-[(3-propoxypiperidin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 102768549
1-[3-bromo-4-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]-N-methylmethanamine
CID 102772439
1-[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-N-methylmethanamine
CID 107686584
1-[3-bromo-4-[(3-methoxyphenyl)methoxymethyl]phenyl]-N-methylmethanamine
CID 102772273
1-[3-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine
CID 61390224
N-[[3-(2-pyrrolidin-1-ylethoxymethyl)phenyl]methyl]propan-2-amine
CID 62460740
1-[3-bromo-4-[(3,4-dimethylpiperazin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 102771028

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(2-piperidin-1-ylethoxymethyl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-bromo-4-(2-piperidin-1-ylethoxymethyl)phenyl]-N-methylmethanamine (CID 102773097) is 1-[3-bromo-4-(2-piperidin-1-ylethoxymethyl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-bromo-4-(2-piperidin-1-ylethoxymethyl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-bromo-4-(2-piperidin-1-ylethoxymethyl)phenyl]-N-methylmethanamine is CNCc1ccc(COCCN2CCCCC2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(2-piperidin-1-ylethoxymethyl)phenyl]-N-methylmethanamine?
The InChIKey is KZSOHOBMPDHTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-18-12-14-5-6-15(16(17)11-14)13-20-10-9-19-7-3-2-4-8-19/h5-6,11,18H,2-4,7-10,12-13H2,1H3.
What are the key properties of 1-[3-bromo-4-(2-piperidin-1-ylethoxymethyl)phenyl]-N-methylmethanamine?
1-[3-bromo-4-(2-piperidin-1-ylethoxymethyl)phenyl]-N-methylmethanamine has a molecular weight of 341.29 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(2-piperidin-1-ylethoxymethyl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 102773097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).